4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide

C21H26N4O3 — CID 108739278

IUPAC4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O3/c1-23(2)19-11-8-17(14-20(19)25(27)28)21(26)22-18-9-6-16(7-10-18)15-24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,26)
InChIKeyGLQGVFMOCZMASL-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.90
Rot. Bonds6

About 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide

4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide (PubChem CID 108739278) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
PubChem CID108739278
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O3/c1-23(2)19-11-8-17(14-20(19)25(27)28)21(26)22-18-9-6-16(7-10-18)15-24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,26)
InChIKeyGLQGVFMOCZMASL-UHFFFAOYSA-N
XLogP3.90
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 8702070
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560572
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
N-[4-(diethylsulfamoyl)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 41468608

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide (CID 108739278) is 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide is CN(C)c1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The InChIKey is GLQGVFMOCZMASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23(2)19-11-8-17(14-20(19)25(27)28)21(26)22-18-9-6-16(7-10-18)15-24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,26).
What are the key properties of 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 108739278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).